pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.754	IUPAC digitized pKa	0	-1	COc1ccc([S@@+]([O-])CC(=O)O)cc1	COc1ccc([S@@+]([O-])CC(=O)[O-])cc1	mol11031	COc1ccc([S+]([O-])CC(=O)O)cc1
2.75	QSARToolbox	0	-1	COc1ccc([S@@+]([O-])CC(=O)O)cc1	COc1ccc([S@@+]([O-])CC(=O)[O-])cc1	mol11031	COc1ccc([S+]([O-])CC(=O)O)cc1
2.75399994850159	QSARToolbox	0	-1	COc1ccc([S@@+]([O-])CC(=O)O)cc1	COc1ccc([S@@+]([O-])CC(=O)[O-])cc1	mol11031	COc1ccc([S+]([O-])CC(=O)O)cc1
4.46999979019165	QSARToolbox	0	-1	COc1ccc([S@@+]([O-])CC(=O)O)cc1	COc1ccc([S@@+]([O-])CC(=O)[O-])cc1	mol11031	COc1ccc([S+]([O-])CC(=O)O)cc1